Mg14CoBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028383 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CoBi

MP-ID

mp-1028383

Elements

Sites

Density

2.9058

g/cm³

Volume

347.55

Å³

Cell a

6.2755

Cell b

6.3058

Cell c

10.1576

α Angle

90.00

β Angle

90.00

γ Angle

120.16

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.71	10.1576	100.0	(0,0,1)
16.26	5.4522	18.8	(1,-1,0)
16.34	5.4260	25.8	(1,0,0)
17.46	5.0788	21.7	(0,0,2)
18.47	4.8039	30.7	(1,-1,1)
18.54	4.7860	38.3	(1,0,1)
23.95	3.7163	20.1	(1,-1,2)
24.00	3.7079	19.9	(1,0,2)
26.32	3.3859	6.9	(0,0,3)
28.31	3.1529	7.0	(1,-2,0)
28.45	3.1377	5.9	(2,-1,0)
29.67	3.0112	11.9	(1,-2,1)
29.80	2.9979	11.5	(2,-1,1)
31.09	2.8764	11.1	(1,-1,3)
31.14	2.8725	10.3	(1,0,3)
32.85	2.7261	27.9	(2,-2,0)
33.02	2.7130	12.7	(2,0,0)
33.45	2.6787	9.0	(1,-2,2)
33.57	2.6694	8.0	(2,-1,2)
34.05	2.6329	16.9	(2,-2,1)
34.21	2.6211	8.3	(2,0,1)
35.35	2.5394	32.4	(0,0,4)
37.44	2.4020	85.9	(2,-2,2)
37.59	2.3930	43.9	(2,0,2)

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Energy Properties

Formation Energy/atom

0.08003

eV/atom

Energy/atom

-2.03559

eV/atom

Energy above Hull

0.1086

eV/atom

Uncorrected Energy

-2.0356

eV/atom

Volume/atom

21.72

Å³

c/a Ratio

1.6186

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0099

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.3613

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.368%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2131

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.154

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.790

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028383

Reference Citation

The crystal structure and related material properties of Mg14CoBi were obtained from the Materials Project database (MP-ID: mp-1028383, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Mg14CoBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27552275
_cell_length_b   6.30584404
_cell_length_c   10.15760867
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.15996497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CoBi
_chemical_formula_sum   'Mg14 Co1 Bi1'
_cell_volume   347.54651532
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.16631807  0.33315853  0.62500000  1.0
  Mg  Mg1  1  0.16915133  0.83457516  0.62500000  1.0
  Mg  Mg2  1  0.66928307  0.33583203  0.12500000  1.0
  Mg  Mg3  1  0.66620725  0.33036665  0.62500000  1.0
  Mg  Mg4  1  0.66928307  0.83345003  0.12500000  1.0
  Mg  Mg5  1  0.66620725  0.83583960  0.62500000  1.0
  Mg  Mg6  1  0.33013709  0.17609034  0.36700925  1.0
  Mg  Mg7  1  0.33013709  0.17609034  0.88299075  1.0
  Mg  Mg8  1  0.33013709  0.65404775  0.36700925  1.0
  Mg  Mg9  1  0.33013709  0.65404775  0.88299075  1.0
  Mg  Mg10  1  0.84482568  0.17241334  0.36443917  1.0
  Mg  Mg11  1  0.84482568  0.17241334  0.88556083  1.0
  Mg  Mg12  1  0.82957122  0.66478611  0.38232915  1.0
  Mg  Mg13  1  0.82957122  0.66478611  0.86767085  1.0
  Co  Co14  1  0.16460495  0.33230198  0.12500000  1.0
  Bi  Bi15  1  0.15960287  0.82980093  0.12500000  1.0

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